2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid

C46H52N10O11 — CID 159829331

IUPAC2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2noc(C3CCN(C(=O)CN)CC3)n2)cc1OC.COc1ccc(-c2noc(C3CCN(C(=O)CNC(=O)c4ccccn4)CC3)n2)cc1OC.O=C(O)c1ccccn1
InChIInChI=1S/C23H25N5O5.C17H22N4O4.C6H5NO2/c1-31-18-7-6-16(13-19(18)32-2)21-26-23(33-27-21)15-8-11-28(12-9-15)20(29)14-25-22(30)17-5-3-4-10-24-17;1-23-13-4-3-12(9-14(13)24-2)16-19-17(25-20-16)11-5-7-21(8-6-11)15(22)10-18;8-6(9)5-3-1-2-4-7-5/h3-7,10,13,15H,8-9,11-12,14H2,1-2H3,(H,25,30);3-4,9,11H,5-8,10,18H2,1-2H3;1-4H,(H,8,9)
InChIKeyNNGIPPZHNGHFKF-UHFFFAOYSA-N
MW920.98 g/mol
LogP4.48
Rot. Bonds13

About 2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid

2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid (PubChem CID 159829331) has the molecular formula C46H52N10O11 and a molecular weight of 920.98 g/mol. Its IUPAC name is 2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid
PubChem CID159829331
Molecular FormulaC46H52N10O11
Molecular Weight920.98 g/mol
Exact Mass920.38
IUPAC Name2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2noc(C3CCN(C(=O)CN)CC3)n2)cc1OC.COc1ccc(-c2noc(C3CCN(C(=O)CNC(=O)c4ccccn4)CC3)n2)cc1OC.O=C(O)c1ccccn1
InChIInChI=1S/C23H25N5O5.C17H22N4O4.C6H5NO2/c1-31-18-7-6-16(13-19(18)32-2)21-26-23(33-27-21)15-8-11-28(12-9-15)20(29)14-25-22(30)17-5-3-4-10-24-17;1-23-13-4-3-12(9-14(13)24-2)16-19-17(25-20-16)11-5-7-21(8-6-11)15(22)10-18;8-6(9)5-3-1-2-4-7-5/h3-7,10,13,15H,8-9,11-12,14H2,1-2H3,(H,25,30);3-4,9,11H,5-8,10,18H2,1-2H3;1-4H,(H,8,9)
InChIKeyNNGIPPZHNGHFKF-UHFFFAOYSA-N
XLogP4.48
TPSA273.58 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.98
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid with MolForge

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Related Compounds

2-{2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-N-(3-methoxybenzyl)acetamide
CID 49809129
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}acetamide
CID 75526982
N-[(3,4-Dimethoxyphenyl)methyl]-2-{2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-YL]-1H-pyrrol-1-YL}acetamide
CID 75527093
N-[2-[6-(azetidine-1-carbonyl)-3-pyridinyl]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 172461895
3,4-diethoxy-N-{2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-pyrrol-1-yl]ethyl}benzamide
CID 91888385
N-(2-{2-[3-(2H-1,3-Benzodioxol-5-YL)-1,2,4-oxadiazol-5-YL]-1H-pyrrol-1-YL}ethyl)-6-methylpyridine-3-carboxamide
CID 91888402
N-[(2,3-Dimethoxyphenyl)methyl]-2-[2-(3-phenyl-1,2,4-oxadiazol-5-YL)-1H-pyrrol-1-YL]acetamide
CID 75527013
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-pyrrol-1-yl]acetamide
CID 75527015
2-{2-[3-(2H-1,3-Benzodioxol-5-YL)-1,2,4-oxadiazol-5-YL]-1H-pyrrol-1-YL}-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 75527138
2-{2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}acetamide
CID 49809204
2-{2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-N,N-diethylacetamide
CID 49809205
2-{2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 49809217

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid?
The IUPAC name of 2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid (CID 159829331) is 2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid?
The canonical SMILES for 2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid is COc1ccc(-c2noc(C3CCN(C(=O)CN)CC3)n2)cc1OC.COc1ccc(-c2noc(C3CCN(C(=O)CNC(=O)c4ccccn4)CC3)n2)cc1OC.O=C(O)c1ccccn1.
What is the InChIKey of 2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid?
The InChIKey is NNGIPPZHNGHFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5.C17H22N4O4.C6H5NO2/c1-31-18-7-6-16(13-19(18)32-2)21-26-23(33-27-21)15-8-11-28(12-9-15)20(29)14-25-22(30)17-5-3-4-10-24-17;1-23-13-4-3-12(9-14(13)24-2)16-19-17(25-20-16)11-5-7-21(8-6-11)15(22)10-18;8-6(9)5-3-1-2-4-7-5/h3-7,10,13,15H,8-9,11-12,14H2,1-2H3,(H,25,30);3-4,9,11H,5-8,10,18H2,1-2H3;1-4H,(H,8,9).
What are the key properties of 2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid?
2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid has a molecular weight of 920.98 g/mol, XLogP of 4.48, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid is sourced from PubChem (CID 159829331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).